REMARK Name = BDB016883 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.461 1.445 0.468 0.00 0.00 +0.144 A ATOM 2 N LIG 1 1.886 0.429 -0.314 0.00 0.00 -0.322 N ATOM 3 C LIG 1 0.551 0.486 -0.057 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -0.718 -0.167 -0.445 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -1.692 0.712 0.287 0.00 0.00 -0.253 N ATOM 6 C LIG 1 -1.042 1.730 1.045 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -1.515 2.615 1.739 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 0.362 1.537 0.783 0.00 0.00 +0.150 A ATOM 9 N LIG 1 1.527 2.140 1.108 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.112 0.561 0.172 0.00 0.00 +0.043 A ATOM 11 C LIG 1 -3.663 -0.260 -0.829 0.00 0.00 +0.053 A ATOM 12 C LIG 1 -5.059 -0.388 -0.889 0.00 0.00 +0.094 A ATOM 13 C LIG 1 -5.918 0.272 -0.021 0.00 0.00 +0.154 A ATOM 14 N LIG 1 -7.216 -0.044 -0.338 0.00 0.00 -0.126 NA ATOM 15 N LIG 1 -7.201 -0.876 -1.370 0.00 0.00 -0.065 NA ATOM 16 C LIG 1 -5.390 1.110 0.976 0.00 0.00 +0.151 A ATOM 17 N LIG 1 -5.915 -1.090 -1.695 0.00 0.00 -0.247 N ATOM 18 C LIG 1 -5.607 -1.974 -2.787 0.00 0.00 +0.175 C ATOM 19 C LIG 1 -3.986 1.222 1.056 0.00 0.00 +0.071 A BRANCH 16 20 ATOM 20 O LIG 1 -6.269 1.732 1.824 0.00 0.00 -0.493 OA ATOM 21 C LIG 1 -5.793 2.899 2.485 0.00 0.00 +0.277 C ENDBRANCH 16 20 ENDBRANCH 5 10 BRANCH 4 22 ATOM 22 C LIG 1 -0.796 -1.623 -0.013 0.00 0.00 -0.021 A ATOM 23 C LIG 1 -0.927 -2.638 -0.978 0.00 0.00 +0.007 A ATOM 24 C LIG 1 -1.002 -3.981 -0.597 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -0.946 -4.324 0.751 0.00 0.00 +0.041 A ATOM 26 CL LIG 1 -1.034 -5.977 1.215 0.00 0.00 -0.084 Cl ATOM 27 C LIG 1 -0.817 -3.336 1.723 0.00 0.00 +0.020 A ATOM 28 C LIG 1 -0.742 -1.993 1.344 0.00 0.00 +0.007 A ENDBRANCH 4 22 BRANCH 1 32 ATOM 29 C LIG 1 6.572 2.291 0.681 0.00 0.00 +0.214 A ATOM 30 N LIG 1 6.147 1.085 1.118 0.00 0.00 -0.221 NA ATOM 31 C LIG 1 4.813 0.857 1.055 0.00 0.00 +0.126 A ATOM 32 C LIG 1 3.885 1.755 0.538 0.00 0.00 +0.036 A ATOM 33 C LIG 1 4.363 2.994 0.110 0.00 0.00 +0.018 A ATOM 34 C LIG 1 5.728 3.268 0.178 0.00 0.00 +0.068 A BRANCH 29 36 ATOM 35 C LIG 1 8.713 1.581 1.299 0.00 0.00 +0.279 C ATOM 36 O LIG 1 7.916 2.605 0.715 0.00 0.00 -0.480 OA ENDBRANCH 29 36 ENDBRANCH 1 32 BRANCH 2 37 ATOM 37 C LIG 1 2.598 -0.417 -1.267 0.00 0.00 +0.083 C ATOM 38 C LIG 1 1.948 -0.442 -2.651 0.00 0.00 +0.030 C ATOM 39 C LIG 1 2.829 -1.827 -0.728 0.00 0.00 +0.030 C ENDBRANCH 2 37 TORSDOF 6